QM2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C16	doub	1.31Å	1.34Å	Aromatic
N	C4	sing	1.35Å	1.36Å	Aromatic
C16	N1	sing	1.32Å	1.34Å	Aromatic
C8	C9	doub	1.38Å	1.38Å	Aromatic
C8	C7	sing	1.40Å	1.40Å	Aromatic
C9	C10	sing	1.38Å	1.39Å	Aromatic
C5	C4	sing	1.40Å	1.42Å	Aromatic
C5	C6	doub	1.34Å	1.35Å	Aromatic
C4	C3	doub	1.40Å	1.40Å	Aromatic
C6	C7	sing	1.48Å	1.47Å
C6	S1	sing	1.76Å	1.74Å	Aromatic
C7	C15	doub	1.40Å	1.39Å	Aromatic
N1	C2	doub	1.33Å	1.34Å	Aromatic
C10	C11	sing	1.51Å	1.52Å
C10	C14	doub	1.38Å	1.39Å	Aromatic
C11	C12	sing	1.53Å	1.51Å
C11	C13	sing	1.53Å	1.51Å
C3	C2	sing	1.41Å	1.42Å	Aromatic
C3	S1	sing	1.76Å	1.74Å	Aromatic
C12	C13	sing	1.53Å	1.48Å
C2	S	sing	1.76Å	1.77Å
C15	C14	sing	1.38Å	1.39Å	Aromatic
C1	S	sing	1.81Å	1.80Å
C1	C	sing	1.51Å	1.51Å
C	O1	doub	1.21Å	1.23Å
C	O	sing	1.34Å	1.32Å
C5	H1	sing	1.08Å	1.08Å
O	H2	sing	0.97Å	0.95Å
C1	H3	sing	1.09Å	1.10Å
C1	H4	sing	1.09Å	1.10Å
C16	H5	sing	1.08Å	1.08Å
C15	H6	sing	1.08Å	1.08Å
C14	H7	sing	1.08Å	1.08Å
C9	H8	sing	1.08Å	1.08Å
C8	H9	sing	1.08Å	1.08Å
C11	H10	sing	1.09Å	1.10Å
C13	H11	sing	1.09Å	1.10Å
C13	H12	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C16	N	C4	114.0°	121.2°
N	C16	N1	128.8°	122.5°
N	C16	H5	115.6°	118.7°
N	C4	C5	128.4°	129.6°
N	C4	C3	123.2°	117.7°
C16	N1	C2	116.1°	120.8°
N1	C16	H5	115.6°	118.8°
C9	C8	C7	120.9°	119.8°
C8	C9	C10	121.0°	120.1°
C8	C9	H8	119.5°	119.9°
C9	C8	H9	119.6°	120.0°
C8	C7	C6	120.7°	120.1°
C8	C7	C15	118.2°	119.7°
C7	C8	H9	119.6°	120.1°
C9	C10	C11	121.0°	119.8°
C9	C10	C14	118.2°	120.3°
C10	C9	H8	119.5°	119.9°
C4	C5	C6	116.2°	115.6°
C5	C4	C3	108.4°	112.7°
C4	C5	H1	121.9°	122.2°
C5	C6	C7	128.6°	124.7°
C5	C6	S1	111.5°	110.6°
C6	C5	H1	121.9°	122.3°
C4	C3	C2	116.2°	118.9°
C4	C3	S1	113.9°	109.7°
C7	C6	S1	119.8°	124.7°
C6	C7	C15	121.1°	120.2°
C6	S1	C3	89.9°	91.5°
C7	C15	C14	120.6°	119.8°
C7	C15	H6	119.7°	120.1°
N1	C2	C3	121.7°	118.8°
N1	C2	S	120.3°	120.5°
C11	C10	C14	120.7°	119.8°
C10	C11	C12	121.5°	117.5°
C10	C11	C13	121.2°	117.5°
C10	C11	H10	114.6°	115.6°
C10	C14	C15	121.1°	120.1°
C10	C14	H7	119.4°	120.0°
C12	C11	C13	58.9°	60.0°
C11	C12	C13	60.6°	60.0°
C12	C11	H10	114.8°	117.5°
C11	C12	H13	119.9°	117.5°
C11	C12	H14	119.9°	117.5°
C11	C13	C12	60.5°	60.0°
C13	C11	H10	114.8°	117.5°
C11	C13	H11	119.9°	117.5°
C11	C13	H12	119.9°	117.5°
C2	C3	S1	129.8°	131.5°
C3	C2	S	117.9°	120.6°
C12	C13	H11	119.9°	117.5°
C12	C13	H12	119.9°	117.5°
C13	C12	H13	119.9°	117.5°
C13	C12	H14	119.9°	117.5°
C2	S	C1	101.1°	100.0°
C14	C15	H6	119.7°	120.1°
C15	C14	H7	119.4°	119.9°
S	C1	C	111.6°	109.5°
S	C1	H3	108.9°	109.5°
S	C1	H4	108.9°	109.5°
C1	C	O1	123.2°	120.0°
C1	C	O	113.1°	120.0°
C	C1	H3	109.0°	109.5°
C	C1	H4	109.0°	109.4°
O1	C	O	123.6°	120.0°
C	O	H2	109.5°	117.0°
H3	C1	H4	109.5°	109.4°
H11	C13	H12	109.5°	115.5°
H13	C12	H14	109.5°	115.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C16	N1	H5	180.0°	179.9°
C16	N	C4	C5	176.5°	179.9°
C16	N	C4	C3	1.7°	0.0°
N	C16	N1	C2	0.9°	0.1°
C4	N	C16	N1	0.5°	0.1°
N	C4	C5	C3	178.4°	179.9°
N	C4	C5	C6	176.9°	179.9°
N	C4	C3	C2	1.4°	0.1°
N	C4	C3	S1	178.3°	180.0°
N	C4	C5	H1	3.1°	0.0°
C4	N	C16	H5	179.4°	180.0°
C16	N1	C2	C3	1.3°	0.0°
C16	N1	C2	S	178.5°	180.0°
C9	C8	C7	H9	180.0°	179.4°
C8	C9	C10	H8	180.0°	179.8°
C9	C8	C7	C6	176.7°	179.7°
C9	C8	C7	C15	0.2°	0.6°
C8	C9	C10	C11	176.9°	179.7°
C8	C9	C10	C14	1.1°	0.3°
C7	C8	C9	C10	0.8°	0.6°
C8	C7	C6	C5	0.8°	0.2°
C8	C7	C6	C15	176.8°	179.7°
C8	C7	C6	S1	177.5°	179.7°
C8	C7	C15	C14	0.8°	0.3°
C8	C7	C15	H6	179.2°	179.7°
C7	C8	C9	H8	179.2°	179.7°
C9	C10	C11	C14	178.0°	180.0°
C9	C10	C11	C12	146.7°	60.0°
C9	C10	C11	C13	143.1°	8.6°
C9	C10	C14	C15	0.5°	0.0°
C9	C10	C14	H7	179.5°	179.9°
C10	C9	C8	H9	179.2°	180.0°
C9	C10	C11	H10	1.5°	154.3°
C4	C5	C6	H1	180.0°	180.0°
C4	C5	C6	C7	176.3°	180.0°
C4	C5	C6	S1	2.1°	0.1°
C5	C4	C3	C2	177.1°	180.0°
C5	C4	C3	S1	0.2°	0.1°
C6	C5	C4	C3	1.5°	0.0°
C5	C6	C7	S1	178.3°	179.9°
C5	C6	C7	C15	176.0°	179.9°
C5	C6	S1	C3	1.6°	0.1°
C4	C3	S1	C6	0.8°	0.1°
C4	C3	C2	N1	0.2°	0.1°
C4	C3	C2	S1	176.4°	179.9°
C4	C3	C2	S	177.5°	179.9°
C3	C4	C5	H1	178.5°	180.0°
C7	C6	S1	C3	176.9°	180.0°
C6	C7	C15	C14	176.0°	180.0°
C7	C6	C5	H1	3.7°	0.0°
C6	C7	C15	H6	4.0°	0.0°
C6	C7	C8	H9	3.4°	0.3°
S1	C6	C7	C15	5.7°	0.0°
C6	S1	C3	C2	175.6°	180.0°
S1	C6	C5	H1	177.9°	180.0°
C7	C15	C14	C10	0.5°	0.0°
C7	C15	C14	H6	180.0°	180.0°
C7	C15	C14	H7	179.5°	179.9°
C15	C7	C8	H9	179.8°	180.0°
N1	C2	C3	S	177.3°	180.0°
N1	C2	C3	S1	176.1°	180.0°
N1	C2	S	C1	2.1°	0.0°
C2	N1	C16	H5	179.1°	180.0°
C10	C11	C12	C13	109.9°	107.5°
C10	C11	C12	H10	145.0°	145.0°
C10	C11	C13	H10	144.6°	145.0°
C11	C10	C14	C15	177.5°	180.0°
C11	C10	C14	H7	2.5°	0.0°
C11	C10	C9	H8	3.1°	0.0°
C10	C11	C13	H11	0.7°	0.0°
C10	C11	C13	H12	140.1°	145.0°
C10	C11	C12	H13	140.5°	145.0°
C10	C11	C12	H14	0.2°	0.0°
C14	C10	C11	C12	35.4°	120.0°
C14	C10	C11	C13	34.9°	171.4°
C10	C14	C15	H7	180.0°	179.9°
C10	C14	C15	H6	179.5°	180.0°
C14	C10	C9	H8	178.9°	180.0°
C14	C10	C11	H10	179.5°	25.7°
C12	C11	C13	H10	105.1°	107.5°
C11	C12	C13	H13	109.6°	107.5°
C11	C12	C13	H14	109.6°	107.5°
C12	C11	C13	H11	109.6°	107.5°
C12	C11	C13	H12	109.6°	107.5°
C11	C12	H13	H14	144.4°	145.7°
C11	C13	H11	H12	144.4°	145.7°
C3	C2	S	C1	179.4°	180.0°
S1	C3	C2	S	1.1°	0.0°
C12	C13	H11	H12	144.4°	145.7°
C13	C12	H13	H14	144.4°	145.7°
C2	S	C1	C	174.3°	180.0°
C2	S	C1	H3	53.9°	60.0°
C2	S	C1	H4	65.4°	60.0°
S	C1	C	H3	120.3°	120.0°
S	C1	C	H4	120.3°	120.0°
S	C1	C	O1	173.1°	0.0°
S	C1	C	O	7.4°	180.0°
S	C1	H3	H4	119.0°	120.0°
C1	C	O1	O	179.5°	180.0°
C1	C	O	H2	179.5°	180.0°
C	C1	H3	H4	119.1°	119.9°
O1	C	O	H2	0.0°	0.1°
O1	C	C1	H3	52.7°	120.0°
O1	C	C1	H4	66.6°	120.0°
O	C	C1	H3	127.7°	59.9°
O	C	C1	H4	112.9°	60.0°
H6	C15	C14	H7	0.5°	0.1°
H8	C9	C8	H9	0.8°	0.2°
H10	C11	C13	H11	145.3°	145.0°
H10	C11	C13	H12	4.5°	0.0°
H10	C11	C12	H13	4.5°	0.0°
H10	C11	C12	H14	145.3°	145.0°
H11	C13	C12	H13	140.7°	145.0°
H11	C13	C12	H14	0.0°	0.0°
H12	C13	C12	H13	0.0°	0.0°
H12	C13	C12	H14	140.7°	145.0°

Release date:	2020-07-29
Definition date:	2020-06-29
Last modified:	2020-07-24
Release status:	REL
Processing site:	PDBE
Derived from:	6ZJF